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ENAMINE-ZINC02628665

 MMsINC code: MMs01260694
Type: Neutral
Formula: C21H16N4O4
SMILES:   O(C(=O)\C=C\c1cn(nc1-c1cc([N+](=O)[O-])ccc1)CCC#N)c1ccccc1
InChI:   InChI=1/C21H16N4O4/c22-12-5-13-24-15-17(10-11-20(26)29-19-8-2-1-3-9-19)21(23-24)16-6-4-7-18(14-16)25(27)28/h1-4,6-11,14-15H,5,13H2/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -5.77951  SlogP: 4.25718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511095  Sterimol/B1: 3.54373  Sterimol/B2: 3.86039  Sterimol/B3: 7.01741
  Sterimol/B4: 7.87386  Sterimol/L: 17.8263 
 
 Surface and Volume Properties
  Accessible surface: 688.021  Positive charged surface: 336.547  Negative charged surface: 351.474  Volume: 360.375
  Hydrophobic surface: 458.98  Hydrophilic surface: 229.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.